CID 3023230

Einecs 301-307-5

Structural Information

Molecular Formula
C11H24O4
SMILES
CCC(CO)COCC(CC)(CO)CO
InChI
InChI=1S/C11H24O4/c1-3-10(5-12)6-15-9-11(4-2,7-13)8-14/h10,12-14H,3-9H2,1-2H3
InChIKey
JCEBUJBSXYPWSN-UHFFFAOYSA-N
Compound name
2-ethyl-2-[2-(hydroxymethyl)butoxymethyl]propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.16747 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.174746 155.6
[M+Na]+ 243.156688 159.5
[M-H]- 219.160194 150.9
[M+NH4]+ 238.201293 172.0
[M+K]+ 259.130628 158.1
[M+H-H2O]+ 203.164730 151.0
[M+HCOO]- 265.165671 171.6
[M+CH3COO]- 279.181321 183.6
[M+Na-2H]- 241.142136 158.0
[M]+ 220.16692142 157.7
[M]- 220.16801858 157.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.